Compound Detail
CHEMBL505146
BRUCEOSIDE D Enter ChEMBL ID:
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CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3[C@H](C)C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)O)OC[C@]32[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL505146 |
| Name | BRUCEOSIDE D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXVWQUMYRFPSCJ-SJULGOEYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
668.6
MW (Da)
-2.46
ALogP
15
HBA
7
HBD
256.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 52000.0 | nM | 4.28 | Cytotoxicity against H9 lymphocytic cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7561896 | 10.1021/np50121a007 | NON-PROTEIN TARGET | 2 |
| - | 10.1016/0960-894X(96)00096-0 | H9 | 2 |
| 7561896 | 10.1021/np50121a007 | HOP-92 | 1 |
| 7561896 | 10.1021/np50121a007 | T47D | 1 |
| 7561896 | 10.1021/np50121a007 | HCT-116 | 1 |
| 7561896 | 10.1021/np50121a007 | HCC 2998 | 1 |
| 7561896 | 10.1021/np50121a007 | COLO 205 | 1 |
| 7561896 | 10.1021/np50121a007 | NCI-H522 | 1 |
| 7561896 | 10.1021/np50121a007 | NCI-H460 | 1 |
| 7561896 | 10.1021/np50121a007 | NCI-H322M | 1 |
| 7561896 | 10.1021/np50121a007 | NCI-H23 | 1 |
| 7561896 | 10.1021/np50121a007 | NCI-H226 | 1 |
| 7561896 | 10.1021/np50121a007 | HOP-62 | 1 |
| 7561896 | 10.1021/np50121a007 | EKVX | 1 |
| 7561896 | 10.1021/np50121a007 | A549 | 1 |
| 7561896 | 10.1021/np50121a007 | SR | 1 |
| 7561896 | 10.1021/np50121a007 | MOLT-4 | 1 |
| 7561896 | 10.1021/np50121a007 | K562 | 1 |
| 7561896 | 10.1021/np50121a007 | HL-60(TB) | 1 |
| 7561896 | 10.1021/np50121a007 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine